2 papers
q-bio.BM2024
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Recent advancements in protein structure determination are revolutionizing our understanding of proteins. Still, a significant gap remains in the availability of comprehensive data…
q-bio.BM2024
Self-Organizing Maps of Unbiased Ligand-Target Binding Pathways and Kinetics
Lara Callea, Camilla Caprai, Laura Bonati +2
The interpretation of ligand-target interactions at atomistic resolution is central to most efforts in computational drug discovery and optimization. However, the highly dynamic na…